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CHEMDIV-ZINC04110835

 MMsINC code: MMs00926991
Type: Neutral
Formula: C24H30FN3O2
SMILES:   Fc1ccc(cc1)CN1C(CCC1=O)C(=O)NCCN(Cc1ccccc1)C(C)C
InChI:   InChI=1/C24H30FN3O2/c1-18(2)27(16-19-6-4-3-5-7-19)15-14-26-24(30)22-12-13-23(29)28(22)17-20-8-10-21(25)11-9-20/h3-11,18,22H,12-17H2,1-2H3,(H,26,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.521 g/mol  logS: -4.44531  SlogP: 3.8763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865115  Sterimol/B1: 2.27058  Sterimol/B2: 2.79331  Sterimol/B3: 5.86236
  Sterimol/B4: 8.75359  Sterimol/L: 17.9507 
 
 Surface and Volume Properties
  Accessible surface: 718.557  Positive charged surface: 440.872  Negative charged surface: 277.685  Volume: 410.5
  Hydrophobic surface: 602.247  Hydrophilic surface: 116.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00926992
CHEMDIV-ZINC04110835